CHEBI:63464 - α-seco-amyrin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name α-seco-amyrin
ChEBI ID CHEBI:63464
ChEBI ASCII Name alpha-seco-amyrin
Definition A triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C30H50O
Net Charge 0
Average Mass 426.71740
Monoisotopic Mass 426.38617
InChI InChI=1S/C30H50O/c1-19-13-16-29(7)17-14-20(2)23(27(29)22(19)4)10-11-24-21(3)9-12-25-28(5,6)26(31)15-18-30(24,25)8/h9,19,22,24-27,31H,10-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,29-,30-/m1/s1
InChIKey BMTRRCREWLAQBX-CHJNBIAGSA-N
SMILES [H][C@]1(CCC2=C(C)CC[C@@]3(C)CC[C@@H](C)[C@H](C)[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C
ChEBI Ontology
Outgoing α-seco-amyrin (CHEBI:63464) is a octahydronaphthalenes (CHEBI:138397)
α-seco-amyrin (CHEBI:63464) is a secondary alcohol (CHEBI:35681)
α-seco-amyrin (CHEBI:63464) is a triterpenoid (CHEBI:36615)
IUPAC Name
(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-{2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol
Synonyms Sources
8,14-secoursa-7,13-diene-3β-ol IUBMB
α-seco-amyrin UniProt
Registry Number Type Source
10736242 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
17263431 PubMed citation SUBMITTER
Last Modified
07 September 2017
General Comment
2012-01-03 Needed for the IUBMB reaction (3S)-2,3-epoxy-2,3-dihydrosqualene = α-seco-amyrin, EC 5.4.99.52.